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Solubility of CO2 in (water + acetone) / Ilina Urukova in Industrial & engineering chemistry research, Vol. 48 N° 9 (Mai 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 9 (Mai 2009) . - pp. 4553–4564 Titre : Solubility of CO2 in (water + acetone) : correlation of experimental data and predictions from molecular simulation Type de document : texte imprimé Auteurs : Ilina Urukova, Auteur ; Álvaro Pérez-Salado Kamps, Auteur ; Maurer, Gerd, Auteur Année de publication : 2009 Article en page(s) : pp. 4553–4564 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : CO2--solubility  Aqueous  solutions  Acetone  Gibbs  ensemble  Monte  Carlo  method Résumé : The correlation and prediction of the solubility of gases in (nonelectrolyte as well as in electrolyte) aqueous/organic solvent mixtures is an important topic in many areas of chemical engineering. Despite the importance of that field, comparatively little attention has been given to that area in both classical thermodynamics (i.e., correlation methods that are based on semiempirical expressions for the excess Gibbs energy) and molecular simulation (where gas solubility can be predicted from intermolecular pair potentials). In the work presented here, recently published experimental data for the solubility of carbon dioxide in aqueous solutions of acetone (covering temperatures from 313 to 395 K at pressures ranging up to about 9 MPa) are used for testing a semiempirical, classical method (for the correlation of such gas solubility phenomena) as well as the Gibbs ensemble Monte Carlo method (GEMC) (for predicting the solubility of carbon dioxide in aqueous solutions of acetone from published intermolecular pair potentials without using any adjustable binary interaction parameter). The correlation method reproduces the experimental data (nearly) within experimental uncertainty, as was expected. The predictions by the GEMC method also agree well with the experimental data. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801015u [article] Solubility of CO2 in (water + acetone) : correlation of experimental data and predictions from molecular simulation [texte imprimé] / Ilina Urukova, Auteur ; Álvaro Pérez-Salado Kamps, Auteur ; Maurer, Gerd, Auteur . - 2009 . - pp. 4553–4564. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 9 (Mai 2009) . - pp. 4553–4564 Mots-clés : CO2--solubility  Aqueous  solutions  Acetone  Gibbs  ensemble  Monte  Carlo  method Résumé : The correlation and prediction of the solubility of gases in (nonelectrolyte as well as in electrolyte) aqueous/organic solvent mixtures is an important topic in many areas of chemical engineering. Despite the importance of that field, comparatively little attention has been given to that area in both classical thermodynamics (i.e., correlation methods that are based on semiempirical expressions for the excess Gibbs energy) and molecular simulation (where gas solubility can be predicted from intermolecular pair potentials). In the work presented here, recently published experimental data for the solubility of carbon dioxide in aqueous solutions of acetone (covering temperatures from 313 to 395 K at pressures ranging up to about 9 MPa) are used for testing a semiempirical, classical method (for the correlation of such gas solubility phenomena) as well as the Gibbs ensemble Monte Carlo method (GEMC) (for predicting the solubility of carbon dioxide in aqueous solutions of acetone from published intermolecular pair potentials without using any adjustable binary interaction parameter). The correlation method reproduces the experimental data (nearly) within experimental uncertainty, as was expected. The predictions by the GEMC method also agree well with the experimental data. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801015u